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IBS-ZINC02114387

 MMsINC code: MMs01788370
Type: Neutral
Formula: C20H34O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C)C
InChI:   InChI=1/C20H34O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -4.97963  SlogP: 4.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166359  Sterimol/B1: 2.3039  Sterimol/B2: 3.71412  Sterimol/B3: 4.9056
  Sterimol/B4: 5.67049  Sterimol/L: 13.6959 
 
 Surface and Volume Properties
  Accessible surface: 495.252  Positive charged surface: 381.286  Negative charged surface: 113.966  Volume: 321.125
  Hydrophobic surface: 390.744  Hydrophilic surface: 104.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.